#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009725
loop_
_publ_author_name
'Chihara, Teiji'
'Sato, Mayumi'
'Konomoto, Hiromi'
'Kamiguchi, Satoshi'
'Ogawa, Haruo'
'Wakatsuki, Yasuo'
_publ_section_title
;
 Synthesis and characterization of high-nuclearity iridium--ruthenium
 and --gold mixed-metal carbonyl clusters, [Ir7Ru3(CO)23]−,
 [Ir7Ru3(CO)23(AuPPh3)] and [Ir6Ru3(CO)21(AuPPh3)]−, possessing
 tetrahedrally capped octahedral iridium cores obtained by capping
 reactions with [Ru3(CO)12] and [AuCl(PPh3)]
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2295
_journal_paper_doi               10.1039/b003100n
_journal_year                    2000
_chemical_formula_sum            'C63 H36 Au Ir6 O21 P2 Ru3'
_chemical_formula_weight         2844.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.74(2)
_cell_angle_beta                 112.47(3)
_cell_angle_gamma                64.29(4)
_cell_formula_units_Z            2
_cell_length_a                   16.819(9)
_cell_length_b                   17.188(4)
_cell_length_c                   16.321(3)
_cell_measurement_temperature    294.2
_cell_volume                     3827(3)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.6371
_diffrn_measured_fraction_theta_max 0.6371
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12393
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    13.012
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            deep-green
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.74
_refine_diff_density_min         -2.24
_refine_ls_extinction_coef       0.00001(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   0.615
_refine_ls_hydrogen_treatment    ignore
_refine_ls_number_parameters     678
_refine_ls_number_reflns         5688
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.4469
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                5688
_reflns_number_total             11196
_reflns_threshold_expression     F²>5.0σ(F²)
_cod_data_source_file            b003100n.txt
_cod_data_source_block           (PPh4)[Ir6Ru3(CO)21AuPPh3]
_cod_original_cell_volume        3826(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C63 H36 Au Ir6 O21 P2 Ru3 '
_cod_database_code               7009725
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.6999(1) 0.8899(1) 0.8358(1) 0.0681(6) Uani 1.00 d . . .
Ir1 Ir 0.7307(1) 0.7197(1) 0.8509(1) 0.0518(5) Uani 1.00 d . . .
Ir2 Ir 0.6858(1) 0.7511(1) 0.6808(1) 0.0585(6) Uani 1.00 d . . .
Ir3 Ir 0.8568(1) 0.7411(1) 0.7979(1) 0.0523(5) Uani 1.00 d . . .
Ir4 Ir 0.8817(1) 0.5766(1) 0.8134(1) 0.0509(5) Uani 1.00 d . . .
Ir5 Ir 0.7123(1) 0.5860(1) 0.6964(1) 0.0554(5) Uani 1.00 d . . .
Ir6 Ir 0.8380(1) 0.6057(1) 0.6458(1) 0.0582(6) Uani 1.00 d . . .
Ru1 Ru 0.7545(2) 0.5598(2) 0.8673(2) 0.059(1) Uani 1.00 d . . .
Ru2 Ru 0.6643(3) 0.6245(3) 0.5291(2) 0.075(1) Uani 1.00 d . . .
Ru3 Ru 1.0075(2) 0.6015(2) 0.7656(3) 0.064(1) Uani 1.00 d . . .
P1 P 0.6557(8) 1.0313(8) 0.9093(8) 0.065(4) Uani 1.00 d . . .
P2 P 0.8188(7) 0.0617(9) 0.5471(8) 0.073(4) Uani 1.00 d . . .
O1 O 0.811(2) 0.784(2) 1.052(2) 0.10(1) Uani 1.00 d . . .
O2 O 0.536(2) 0.790(3) 0.864(3) 0.11(2) Uani 1.00 d . . .
O3 O 0.482(2) 0.836(3) 0.666(2) 0.12(1) Uani 1.00 d . . .
O4 O 0.687(3) 0.869(2) 0.580(3) 0.12(2) Uani 1.00 d . . .
O5 O 0.890(3) 0.853(2) 0.718(3) 0.13(2) Uani 1.00 d . . .
O6 O 0.954(2) 0.812(2) 0.983(2) 0.10(1) Uani 1.00 d . . .
O7 O 0.992(2) 0.606(3) 1.014(2) 0.11(1) Uani 1.00 d . . .
O8 O 0.967(3) 0.376(2) 0.762(3) 0.10(1) Uani 1.00 d . . .
O9 O 0.513(2) 0.625(3) 0.669(3) 0.12(2) Uani 1.00 d . . .
O10 O 0.760(2) 0.392(3) 0.621(2) 0.10(1) Uani 1.00 d . . .
O11 O 0.884(3) 0.682(3) 0.534(3) 0.15(2) Uani 1.00 d . . .
O12 O 0.907(3) 0.415(3) 0.550(3) 0.13(2) Uani 1.00 d . . .
O13 O 0.831(3) 0.583(3) 1.074(2) 0.12(2) Uani 1.00 d . . .
O14 O 0.812(3) 0.361(2) 0.831(2) 0.11(1) Uani 1.00 d . . .
O15 O 0.569(3) 0.589(4) 0.881(4) 0.15(2) Uani 1.00 d . . .
O16 O 0.459(3) 0.675(3) 0.471(3) 0.15(2) Uani 1.00 d . . .
O17 O 0.692(4) 0.444(3) 0.400(3) 0.16(2) Uani 1.00 d . . .
O18 O 0.672(3) 0.705(3) 0.392(2) 0.14(2) Uani 1.00 d . . .
O19 O 1.086(3) 0.672(4) 0.682(4) 0.16(2) Uani 1.00 d . . .
O20 O 1.126(3) 0.416(3) 0.702(3) 0.12(2) Uani 1.00 d . . .
O21 O 1.148(2) 0.624(3) 0.951(2) 0.11(1) Uani 1.00 d . . .
C1 C 0.776(2) 0.758(3) 0.974(3) 0.06(1) Uani 1.00 d . . .
C2 C 0.610(4) 0.767(3) 0.859(3) 0.09(2) Uani 1.00 d . . .
C3 C 0.559(3) 0.807(3) 0.672(2) 0.07(1) Uani 1.00 d . . .
C4 C 0.685(3) 0.828(3) 0.621(4) 0.09(2) Uani 1.00 d . . .
C5 C 0.874(3) 0.814(3) 0.750(4) 0.10(2) Uani 1.00 d . . .
C6 C 0.916(3) 0.783(3) 0.908(3) 0.07(2) Uani 1.00 d . . .
C7 C 0.956(4) 0.591(3) 0.941(4) 0.08(2) Uani 1.00 d . . .
C8 C 0.927(3) 0.468(6) 0.786(3) 0.13(3) Uani 1.00 d . . .
C9 C 0.589(3) 0.613(3) 0.682(3) 0.08(2) Uani 1.00 d . . .
C10 C 0.733(3) 0.480(5) 0.657(4) 0.11(2) Uani 1.00 d . . .
C11 C 0.866(4) 0.649(4) 0.573(5) 0.12(3) Uani 1.00 d . . .
C12 C 0.883(4) 0.491(6) 0.590(4) 0.13(3) Uani 1.00 d . . .
C13 C 0.803(4) 0.575(3) 1.000(5) 0.10(2) Uani 1.00 d . . .
C14 C 0.792(3) 0.435(3) 0.842(3) 0.07(2) Uani 1.00 d . . .
C15 C 0.632(6) 0.577(4) 0.872(4) 0.12(3) Uani 1.00 d . . .
C16 C 0.532(4) 0.663(5) 0.492(3) 0.11(2) Uani 1.00 d . . .
C17 C 0.684(4) 0.523(5) 0.466(6) 0.14(3) Uani 1.00 d . . .
C18 C 0.665(4) 0.673(4) 0.444(3) 0.11(2) Uani 1.00 d . . .
C19 C 1.049(4) 0.655(5) 0.713(5) 0.14(3) Uani 1.00 d . . .
C20 C 1.080(3) 0.488(3) 0.725(4) 0.07(2) Uani 1.00 d . . .
C21 C 1.096(4) 0.612(3) 0.875(4) 0.09(2) Uani 1.00 d . . .
C22 C 0.664(2) 1.045(3) 1.022(3) 0.06(1) Uani 1.00 d . . .
C23 C 0.702(3) 1.108(5) 1.102(5) 0.13(2) Uani 1.00 d . . .
C24 C 0.702(4) 1.124(5) 1.184(4) 0.13(3) Uani 1.00 d . . .
C25 C 0.666(4) 1.065(5) 1.201(5) 0.13(3) Uani 1.00 d . . .
C26 C 0.645(5) 0.999(3) 1.138(5) 0.13(3) Uani 1.00 d . . .
C27 C 0.635(4) 0.993(4) 1.047(4) 0.14(3) Uani 1.00 d . . .
C28 C 0.533(3) 1.102(2) 0.872(3) 0.06(1) Uani 1.00 d . . .
C29 C 0.489(3) 1.174(3) 0.933(5) 0.11(2) Uani 1.00 d . . .
C30 C 0.398(4) 1.221(4) 0.896(4) 0.11(2) Uani 1.00 d . . .
C31 C 0.361(4) 1.209(4) 0.801(6) 0.13(3) Uani 1.00 d . . .
C32 C 0.403(3) 1.140(4) 0.738(4) 0.11(2) Uani 1.00 d . . .
C33 C 0.494(3) 1.085(3) 0.772(3) 0.08(2) Uani 1.00 d . . .
C34 C 0.719(3) 1.099(3) 0.909(3) 0.08(2) Uani 1.00 d . . .
C35 C 0.681(3) 1.190(3) 0.919(4) 0.09(2) Uani 1.00 d . . .
C36 C 0.735(4) 1.230(4) 0.920(4) 0.11(2) Uani 1.00 d . . .
C37 C 0.829(5) 1.186(4) 0.922(4) 0.12(3) Uani 1.00 d . . .
C38 C 0.863(4) 1.094(5) 0.912(4) 0.14(3) Uani 1.00 d . . .
C39 C 0.812(4) 1.050(4) 0.919(4) 0.11(2) Uani 1.00 d . . .
C40 C 0.818(2) 0.146(2) 0.506(2) 0.07952 Uiso 1.00 d G . .
C41 C 0.733(2) 0.196(2) 0.459(2) 0.07952 Uiso 1.00 d G . .
C42 C 0.727(2) 0.254(2) 0.413(2) 0.07952 Uiso 1.00 d G . .
C43 C 0.807(2) 0.261(2) 0.414(2) 0.07952 Uiso 1.00 d G . .
C44 C 0.893(2) 0.211(2) 0.461(2) 0.07952 Uiso 1.00 d G . .
C45 C 0.898(2) 0.153(2) 0.507(2) 0.07952 Uiso 1.00 d G . .
C46 C 0.909(2) 0.056(2) 0.649(2) 0.08757 Uiso 1.00 d G . .
C47 C 0.918(2) 0.136(2) 0.707(2) 0.08757 Uiso 1.00 d G . .
C48 C 0.986(2) 0.136(2) 0.789(2) 0.08757 Uiso 1.00 d G . .
C49 C 1.045(2) 0.056(2) 0.814(2) 0.08757 Uiso 1.00 d G . .
C50 C 1.036(2) -0.024(2) 0.756(2) 0.08757 Uiso 1.00 d G . .
C51 C 0.969(2) -0.024(2) 0.674(2) 0.08757 Uiso 1.00 d G . .
C52 C 0.840(2) -0.042(2) 0.467(2) 0.08486 Uiso 1.00 d G . .
C53 C 0.853(2) -0.043(2) 0.387(2) 0.08486 Uiso 1.00 d G . .
C54 C 0.863(2) -0.120(2) 0.318(2) 0.08486 Uiso 1.00 d G . .
C55 C 0.861(2) -0.196(2) 0.329(2) 0.08486 Uiso 1.00 d G . .
C56 C 0.849(2) -0.195(2) 0.408(2) 0.08486 Uiso 1.00 d G . .
C57 C 0.838(2) -0.118(2) 0.478(2) 0.08486 Uiso 1.00 d G . .
C58 C 0.709(2) 0.085(2) 0.564(3) 0.09515 Uiso 1.00 d G . .
C59 C 0.692(2) 0.127(2) 0.650(2) 0.09515 Uiso 1.00 d G . .
C60 C 0.608(2) 0.144(2) 0.662(2) 0.09515 Uiso 1.00 d G . .
C61 C 0.540(2) 0.118(2) 0.589(3) 0.09515 Uiso 1.00 d G . .
C62 C 0.557(2) 0.076(2) 0.503(2) 0.09515 Uiso 1.00 d G . .
C63 C 0.641(2) 0.059(2) 0.491(2) 0.09515 Uiso 1.00 d G . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ir Ir -1.444 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Au Au -2.013 8.802
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
IR1 AU IR2 58.88(7) 1_555 1_555 1_555 yes
IR1 AU IR3 58.41(7) 1_555 1_555 1_555 yes
IR1 AU P1 140.4(4) 1_555 1_555 1_555 yes
IR2 AU IR3 58.03(6) 1_555 1_555 1_555 yes
IR2 AU P1 152.7(3) 1_555 1_555 1_555 yes
IR3 AU P1 143.1(3) 1_555 1_555 1_555 yes
AU IR1 IR2 60.30(7) 1_555 1_555 1_555 yes
AU IR1 IR3 61.35(8) 1_555 1_555 1_555 yes
AU IR1 IR4 121.3(1) 1_555 1_555 1_555 yes
AU IR1 IR5 120.21(9) 1_555 1_555 1_555 yes
AU IR1 RU1 177.9(1) 1_555 1_555 1_555 yes
AU IR1 C1 86(1) 1_555 1_555 1_555 yes
AU IR1 C2 85(1) 1_555 1_555 1_555 yes
IR2 IR1 IR3 59.47(7) 1_555 1_555 1_555 yes
IR2 IR1 IR4 89.48(8) 1_555 1_555 1_555 yes
IR2 IR1 IR5 59.92(7) 1_555 1_555 1_555 yes
IR2 IR1 RU1 120.5(1) 1_555 1_555 1_555 yes
IR2 IR1 C1 145(1) 1_555 1_555 1_555 yes
IR2 IR1 C2 95(1) 1_555 1_555 1_555 yes
IR3 IR1 IR4 60.00(8) 1_555 1_555 1_555 yes
IR3 IR1 IR5 89.37(8) 1_555 1_555 1_555 yes
IR3 IR1 RU1 120.7(1) 1_555 1_555 1_555 yes
IR3 IR1 C1 96(1) 1_555 1_555 1_555 yes
IR3 IR1 C2 145(1) 1_555 1_555 1_555 yes
IR4 IR1 IR5 59.28(6) 1_555 1_555 1_555 yes
IR4 IR1 RU1 60.7(1) 1_555 1_555 1_555 yes
IR4 IR1 C1 100(1) 1_555 1_555 1_555 yes
IR4 IR1 C2 150(1) 1_555 1_555 1_555 yes
IR5 IR1 RU1 60.56(10) 1_555 1_555 1_555 yes
IR5 IR1 C1 151(1) 1_555 1_555 1_555 yes
IR5 IR1 C2 98(1) 1_555 1_555 1_555 yes
RU1 IR1 C1 92(1) 1_555 1_555 1_555 yes
RU1 IR1 C2 92(1) 1_555 1_555 1_555 yes
C1 IR1 C2 92(1) 1_555 1_555 1_555 yes
AU IR2 IR1 60.82(7) 1_555 1_555 1_555 yes
AU IR2 IR3 61.80(6) 1_555 1_555 1_555 yes
AU IR2 IR5 120.77(10) 1_555 1_555 1_555 yes
AU IR2 IR6 121.81(8) 1_555 1_555 1_555 yes
AU IR2 RU2 177.1(1) 1_555 1_555 1_555 yes
AU IR2 C3 82(1) 1_555 1_555 1_555 yes
AU IR2 C4 84(1) 1_555 1_555 1_555 yes
IR1 IR2 IR3 60.30(7) 1_555 1_555 1_555 yes
IR1 IR2 IR5 59.97(7) 1_555 1_555 1_555 yes
IR1 IR2 IR6 89.42(7) 1_555 1_555 1_555 yes
IR1 IR2 RU2 121.1(1) 1_555 1_555 1_555 yes
IR1 IR2 C3 94(1) 1_555 1_555 1_555 yes
IR1 IR2 C4 142(1) 1_555 1_555 1_555 yes
IR3 IR2 IR5 89.87(7) 1_555 1_555 1_555 yes
IR3 IR2 IR6 60.02(6) 1_555 1_555 1_555 yes
IR3 IR2 RU2 120.8(1) 1_555 1_555 1_555 yes
IR3 IR2 C3 143.1(10) 1_555 1_555 1_555 yes
IR3 IR2 C4 94(1) 1_555 1_555 1_555 yes
IR5 IR2 IR6 58.91(8) 1_555 1_555 1_555 yes
IR5 IR2 RU2 61.1(1) 1_555 1_555 1_555 yes
IR5 IR2 C3 99(1) 1_555 1_555 1_555 yes
IR5 IR2 C4 153(1) 1_555 1_555 1_555 yes
IR6 IR2 RU2 60.84(10) 1_555 1_555 1_555 yes
IR6 IR2 C3 152(1) 1_555 1_555 1_555 yes
IR6 IR2 C4 100(1) 1_555 1_555 1_555 yes
RU2 IR2 C3 94(1) 1_555 1_555 1_555 yes
RU2 IR2 C4 94(1) 1_555 1_555 1_555 yes
C3 IR2 C4 92(2) 1_555 1_555 1_555 yes
AU IR3 IR1 60.25(8) 1_555 1_555 1_555 yes
AU IR3 IR2 60.16(6) 1_555 1_555 1_555 yes
AU IR3 IR4 119.9(1) 1_555 1_555 1_555 yes
AU IR3 IR6 120.56(8) 1_555 1_555 1_555 yes
AU IR3 RU3 178.8(1) 1_555 1_555 1_555 yes
AU IR3 C5 85(1) 1_555 1_555 1_555 yes
AU IR3 C6 85(1) 1_555 1_555 1_555 yes
IR1 IR3 IR2 60.23(8) 1_555 1_555 1_555 yes
IR1 IR3 IR4 59.63(7) 1_555 1_555 1_555 yes
IR1 IR3 IR6 89.61(9) 1_555 1_555 1_555 yes
IR1 IR3 RU3 120.0(1) 1_555 1_555 1_555 yes
IR1 IR3 C5 144(1) 1_555 1_555 1_555 yes
IR1 IR3 C6 95(2) 1_555 1_555 1_555 yes
IR2 IR3 IR4 89.71(8) 1_555 1_555 1_555 yes
IR2 IR3 IR6 60.41(6) 1_555 1_555 1_555 yes
IR2 IR3 RU3 121.1(1) 1_555 1_555 1_555 yes
IR2 IR3 C5 94(1) 1_555 1_555 1_555 yes
IR2 IR3 C6 144(1) 1_555 1_555 1_555 yes
IR4 IR3 IR6 58.95(7) 1_555 1_555 1_555 yes
IR4 IR3 RU3 60.3(1) 1_555 1_555 1_555 yes
IR4 IR3 C5 152(1) 1_555 1_555 1_555 yes
IR4 IR3 C6 100(1) 1_555 1_555 1_555 yes
IR6 IR3 RU3 60.65(9) 1_555 1_555 1_555 yes
IR6 IR3 C5 99(1) 1_555 1_555 1_555 yes
IR6 IR3 C6 152(1) 1_555 1_555 1_555 yes
RU3 IR3 C5 94(1) 1_555 1_555 1_555 yes
RU3 IR3 C6 93(1) 1_555 1_555 1_555 yes
C5 IR3 C6 91(2) 1_555 1_555 1_555 yes
IR1 IR4 IR3 60.36(7) 1_555 1_555 1_555 yes
IR1 IR4 IR5 60.62(6) 1_555 1_555 1_555 yes
IR1 IR4 IR6 90.94(7) 1_555 1_555 1_555 yes
IR1 IR4 RU1 58.62(10) 1_555 1_555 1_555 yes
IR1 IR4 RU3 119.1(1) 1_555 1_555 1_555 yes
IR1 IR4 C7 93(1) 1_555 1_555 1_555 yes
IR1 IR4 C8 146(2) 1_555 1_555 1_555 yes
IR3 IR4 IR5 90.35(7) 1_555 1_555 1_555 yes
IR3 IR4 IR6 60.51(7) 1_555 1_555 1_555 yes
IR3 IR4 RU1 118.98(10) 1_555 1_555 1_555 yes
IR3 IR4 RU3 58.74(10) 1_555 1_555 1_555 yes
IR3 IR4 C7 95(1) 1_555 1_555 1_555 yes
IR3 IR4 C8 149(2) 1_555 1_555 1_555 yes
IR5 IR4 IR6 59.99(8) 1_555 1_555 1_555 yes
IR5 IR4 RU1 60.3(1) 1_555 1_555 1_555 yes
IR5 IR4 RU3 120.6(1) 1_555 1_555 1_555 yes
IR5 IR4 C7 146(1) 1_555 1_555 1_555 yes
IR5 IR4 C8 95(1) 1_555 1_555 1_555 yes
IR6 IR4 RU1 120.3(1) 1_555 1_555 1_555 yes
IR6 IR4 RU3 60.6(1) 1_555 1_555 1_555 yes
IR6 IR4 C7 148(2) 1_555 1_555 1_555 yes
IR6 IR4 C8 97(1) 1_555 1_555 1_555 yes
RU1 IR4 RU3 177.1(1) 1_555 1_555 1_555 yes
RU1 IR4 C7 88(2) 1_555 1_555 1_555 yes
RU1 IR4 C8 89(2) 1_555 1_555 1_555 yes
RU3 IR4 C7 89(2) 1_555 1_555 1_555 yes
RU3 IR4 C8 93(2) 1_555 1_555 1_555 yes
C7 IR4 C8 96(1) 1_555 1_555 1_555 yes
IR1 IR5 IR2 60.11(7) 1_555 1_555 1_555 yes
IR1 IR5 IR4 60.10(6) 1_555 1_555 1_555 yes
IR1 IR5 IR6 90.52(9) 1_555 1_555 1_555 yes
IR1 IR5 RU1 58.45(10) 1_555 1_555 1_555 yes
IR1 IR5 RU2 118.0(1) 1_555 1_555 1_555 yes
IR1 IR5 C9 94(1) 1_555 1_555 1_555 yes
IR1 IR5 C10 145(2) 1_555 1_555 1_555 yes
IR2 IR5 IR4 90.07(9) 1_555 1_555 1_555 yes
IR2 IR5 IR6 60.67(8) 1_555 1_555 1_555 yes
IR2 IR5 RU1 118.6(1) 1_555 1_555 1_555 yes
IR2 IR5 RU2 57.9(1) 1_555 1_555 1_555 yes
IR2 IR5 C9 93(1) 1_555 1_555 1_555 yes
IR2 IR5 C10 152(2) 1_555 1_555 1_555 yes
IR4 IR5 IR6 59.80(8) 1_555 1_555 1_555 yes
IR4 IR5 RU1 60.3(1) 1_555 1_555 1_555 yes
IR4 IR5 RU2 120.1(1) 1_555 1_555 1_555 yes
IR4 IR5 C9 147(1) 1_555 1_555 1_555 yes
IR4 IR5 C10 97(1) 1_555 1_555 1_555 yes
IR6 IR5 RU1 120.1(1) 1_555 1_555 1_555 yes
IR6 IR5 RU2 60.3(1) 1_555 1_555 1_555 yes
IR6 IR5 C9 146(1) 1_555 1_555 1_555 yes
IR6 IR5 C10 100(2) 1_555 1_555 1_555 yes
RU1 IR5 RU2 176.1(1) 1_555 1_555 1_555 yes
RU1 IR5 C9 90(1) 1_555 1_555 1_555 yes
RU1 IR5 C10 88(2) 1_555 1_555 1_555 yes
RU2 IR5 C9 88(1) 1_555 1_555 1_555 yes
RU2 IR5 C10 95(2) 1_555 1_555 1_555 yes
C9 IR5 C10 94(2) 1_555 1_555 1_555 yes
IR2 IR6 IR3 59.58(6) 1_555 1_555 1_555 yes
IR2 IR6 IR4 90.15(8) 1_555 1_555 1_555 yes
IR2 IR6 IR5 60.42(8) 1_555 1_555 1_555 yes
IR2 IR6 RU2 57.92(9) 1_555 1_555 1_555 yes
IR2 IR6 RU3 118.18(10) 1_555 1_555 1_555 yes
IR2 IR6 C11 97(1) 1_555 1_555 1_555 yes
IR2 IR6 C12 148(2) 1_555 1_555 1_555 yes
IR3 IR6 IR4 60.54(7) 1_555 1_555 1_555 yes
IR3 IR6 IR5 90.49(8) 1_555 1_555 1_555 yes
IR3 IR6 RU2 117.46(10) 1_555 1_555 1_555 yes
IR3 IR6 RU3 58.60(8) 1_555 1_555 1_555 yes
IR3 IR6 C11 95(1) 1_555 1_555 1_555 yes
IR3 IR6 C12 148(1) 1_555 1_555 1_555 yes
IR4 IR6 IR5 60.21(8) 1_555 1_555 1_555 yes
IR4 IR6 RU2 120.8(2) 1_555 1_555 1_555 yes
IR4 IR6 RU3 60.2(1) 1_555 1_555 1_555 yes
IR4 IR6 C11 145(1) 1_555 1_555 1_555 yes
IR4 IR6 C12 96(2) 1_555 1_555 1_555 yes
IR5 IR6 RU2 60.7(1) 1_555 1_555 1_555 yes
IR5 IR6 RU3 120.4(1) 1_555 1_555 1_555 yes
IR5 IR6 C11 150(1) 1_555 1_555 1_555 yes
IR5 IR6 C12 96(3) 1_555 1_555 1_555 yes
RU2 IR6 RU3 175.4(1) 1_555 1_555 1_555 yes
RU2 IR6 C11 90(1) 1_555 1_555 1_555 yes
RU2 IR6 C12 92(1) 1_555 1_555 1_555 yes
RU3 IR6 C11 87(1) 1_555 1_555 1_555 yes
RU3 IR6 C12 91(1) 1_555 1_555 1_555 yes
C11 IR6 C12 94(3) 1_555 1_555 1_555 yes
IR1 RU1 IR4 60.6(1) 1_555 1_555 1_555 yes
IR1 RU1 IR5 61.0(1) 1_555 1_555 1_555 yes
IR1 RU1 C13 100(1) 1_555 1_555 1_555 yes
IR1 RU1 C14 157(1) 1_555 1_555 1_555 yes
IR1 RU1 C15 102(2) 1_555 1_555 1_555 yes
IR4 RU1 IR5 59.4(1) 1_555 1_555 1_555 yes
IR4 RU1 C13 104(2) 1_555 1_555 1_555 yes
IR4 RU1 C14 100(1) 1_555 1_555 1_555 yes
IR4 RU1 C15 157(2) 1_555 1_555 1_555 yes
IR5 RU1 C13 159(2) 1_555 1_555 1_555 yes
IR5 RU1 C14 100(1) 1_555 1_555 1_555 yes
IR5 RU1 C15 100(1) 1_555 1_555 1_555 yes
C13 RU1 C14 94(1) 1_555 1_555 1_555 yes
C13 RU1 C15 92(2) 1_555 1_555 1_555 yes
C14 RU1 C15 92(2) 1_555 1_555 1_555 yes
IR2 RU2 IR5 61.0(1) 1_555 1_555 1_555 yes
IR2 RU2 IR6 61.24(9) 1_555 1_555 1_555 yes
IR2 RU2 C16 98(1) 1_555 1_555 1_555 yes
IR2 RU2 C17 156(2) 1_555 1_555 1_555 yes
IR2 RU2 C18 101(1) 1_555 1_555 1_555 yes
IR5 RU2 IR6 59.0(1) 1_555 1_555 1_555 yes
IR5 RU2 C16 104(2) 1_555 1_555 1_555 yes
IR5 RU2 C17 98(3) 1_555 1_555 1_555 yes
IR5 RU2 C18 157(1) 1_555 1_555 1_555 yes
IR6 RU2 C16 157(1) 1_555 1_555 1_555 yes
IR6 RU2 C17 99(2) 1_555 1_555 1_555 yes
IR6 RU2 C18 101(1) 1_555 1_555 1_555 yes
C16 RU2 C17 97(2) 1_555 1_555 1_555 yes
C16 RU2 C18 91(2) 1_555 1_555 1_555 yes
C17 RU2 C18 95(4) 1_555 1_555 1_555 yes
IR3 RU3 IR4 60.9(1) 1_555 1_555 1_555 yes
IR3 RU3 IR6 60.75(9) 1_555 1_555 1_555 yes
IR3 RU3 C19 97(1) 1_555 1_555 1_555 yes
IR3 RU3 C20 160(1) 1_555 1_555 1_555 yes
IR3 RU3 C21 103(1) 1_555 1_555 1_555 yes
IR4 RU3 IR6 59.2(1) 1_555 1_555 1_555 yes
IR4 RU3 C19 156(1) 1_555 1_555 1_555 yes
IR4 RU3 C20 103(2) 1_555 1_555 1_555 yes
IR4 RU3 C21 102(2) 1_555 1_555 1_555 yes
IR6 RU3 C19 102(1) 1_555 1_555 1_555 yes
IR6 RU3 C20 101(1) 1_555 1_555 1_555 yes
IR6 RU3 C21 159(2) 1_555 1_555 1_555 yes
C19 RU3 C20 94(2) 1_555 1_555 1_555 yes
C19 RU3 C21 92(3) 1_555 1_555 1_555 yes
C20 RU3 C21 91(1) 1_555 1_555 1_555 yes
AU P1 C22 113(1) 1_555 1_555 1_555 yes
AU P1 C28 118(1) 1_555 1_555 1_555 yes
AU P1 C34 115(1) 1_555 1_555 1_555 yes
C22 P1 C28 99(2) 1_555 1_555 1_555 yes
C22 P1 C34 106(2) 1_555 1_555 1_555 yes
C28 P1 C34 102(2) 1_555 1_555 1_555 yes
C40 P2 C46 104(1) 1_555 1_555 1_555 yes
C40 P2 C52 110(1) 1_555 1_555 1_555 yes
C40 P2 C58 112(1) 1_555 1_555 1_555 yes
C46 P2 C52 110(1) 1_555 1_555 1_555 yes
C46 P2 C58 113(1) 1_555 1_555 1_555 yes
C52 P2 C58 105(1) 1_555 1_555 1_555 yes
IR1 C1 O1 174(4) 1_555 1_555 1_555 yes
IR1 C2 O2 175(5) 1_555 1_555 1_555 yes
IR2 C3 O3 175(4) 1_555 1_555 1_555 yes
IR2 C4 O4 174(4) 1_555 1_555 1_555 yes
IR3 C5 O5 174(4) 1_555 1_555 1_555 yes
IR3 C6 O6 178(4) 1_555 1_555 1_555 yes
IR4 C7 O7 173(3) 1_555 1_555 1_555 yes
IR4 C8 O8 178(6) 1_555 1_555 1_555 yes
IR5 C9 O9 175(4) 1_555 1_555 1_555 yes
IR5 C10 O10 172(5) 1_555 1_555 1_555 yes
IR6 C11 O11 173(5) 1_555 1_555 1_555 yes
IR6 C12 O12 175(6) 1_555 1_555 1_555 yes
RU1 C13 O13 179(7) 1_555 1_555 1_555 yes
RU1 C14 O14 175(5) 1_555 1_555 1_555 yes
RU1 C15 O15 174(5) 1_555 1_555 1_555 yes
RU2 C16 O16 170(7) 1_555 1_555 1_555 yes
RU2 C17 O17 170(7) 1_555 1_555 1_555 yes
RU2 C18 O18 174(4) 1_555 1_555 1_555 yes
RU3 C19 O19 167(5) 1_555 1_555 1_555 yes
RU3 C20 O20 178(6) 1_555 1_555 1_555 yes
RU3 C21 O21 173(5) 1_555 1_555 1_555 yes
P1 C22 C23 127(5) 1_555 1_555 1_555 yes
P1 C22 C27 120(3) 1_555 1_555 1_555 yes
C23 C22 C27 112(5) 1_555 1_555 1_555 yes
C22 C23 C24 128(8) 1_555 1_555 1_555 yes
C23 C24 C25 113(6) 1_555 1_555 1_555 yes
C24 C25 C26 122(7) 1_555 1_555 1_555 yes
C25 C26 C27 119(8) 1_555 1_555 1_555 yes
C22 C27 C26 121(5) 1_555 1_555 1_555 yes
P1 C28 C29 122(3) 1_555 1_555 1_555 yes
P1 C28 C33 113(2) 1_555 1_555 1_555 yes
C29 C28 C33 122(3) 1_555 1_555 1_555 yes
C28 C29 C30 116(4) 1_555 1_555 1_555 yes
C29 C30 C31 120(5) 1_555 1_555 1_555 yes
C30 C31 C32 124(4) 1_555 1_555 1_555 yes
C31 C32 C33 116(4) 1_555 1_555 1_555 yes
C28 C33 C32 117(3) 1_555 1_555 1_555 yes
P1 C34 C35 122(4) 1_555 1_555 1_555 yes
P1 C34 C39 111(4) 1_555 1_555 1_555 yes
C35 C34 C39 124(5) 1_555 1_555 1_555 yes
C34 C35 C36 116(4) 1_555 1_555 1_555 yes
C35 C36 C37 123(5) 1_555 1_555 1_555 yes
C36 C37 C38 117(8) 1_555 1_555 1_555 yes
C37 C38 C39 120(6) 1_555 1_555 1_555 yes
C34 C39 C38 115(5) 1_555 1_555 1_555 yes
P2 C40 C41 116(3) 1_555 1_555 1_555 yes
P2 C40 C45 122(2) 1_555 1_555 1_555 yes
C41 C40 C45 119(3) 1_555 1_555 1_555 yes
C40 C41 C42 120(3) 1_555 1_555 1_555 yes
C41 C42 C43 119(2) 1_555 1_555 1_555 yes
C42 C43 C44 120(3) 1_555 1_555 1_555 yes
C43 C44 C45 120(3) 1_555 1_555 1_555 yes
C40 C45 C44 119(2) 1_555 1_555 1_555 yes
P2 C46 C47 117(2) 1_555 1_555 1_555 yes
P2 C46 C51 122(2) 1_555 1_555 1_555 yes
C47 C46 C51 120(2) 1_555 1_555 1_555 yes
C46 C47 C48 120(2) 1_555 1_555 1_555 yes
C47 C48 C49 119(2) 1_555 1_555 1_555 yes
C48 C49 C50 120(2) 1_555 1_555 1_555 yes
C49 C50 C51 120(2) 1_555 1_555 1_555 yes
C46 C51 C50 119(2) 1_555 1_555 1_555 yes
P2 C52 C53 116(2) 1_555 1_555 1_555 yes
P2 C52 C57 123(2) 1_555 1_555 1_555 yes
C53 C52 C57 120(2) 1_555 1_555 1_555 yes
C52 C53 C54 119(3) 1_555 1_555 1_555 yes
C53 C54 C55 120(3) 1_555 1_555 1_555 yes
C54 C55 C56 119(2) 1_555 1_555 1_555 yes
C55 C56 C57 120(3) 1_555 1_555 1_555 yes
C52 C57 C56 119(3) 1_555 1_555 1_555 yes
P2 C58 C59 120(2) 1_555 1_555 1_555 yes
P2 C58 C63 119(2) 1_555 1_555 1_555 yes
C59 C58 C63 119(3) 1_555 1_555 1_555 yes
C58 C59 C60 120(2) 1_555 1_555 1_555 yes
C59 C60 C61 120(2) 1_555 1_555 1_555 yes
C60 C61 C62 119(3) 1_555 1_555 1_555 yes
C61 C62 C63 119(2) 1_555 1_555 1_555 yes
C58 C63 C62 120(2) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
AU IR1 2.826(3) . . yes
AU IR2 2.812(2) . . yes
AU IR3 2.857(2) . . yes
AU P1 2.22(1) . . yes
IR1 IR2 2.771(3) . . yes
IR1 IR3 2.773(4) . . yes
IR1 IR4 2.753(2) . . yes
IR1 IR5 2.767(2) . . yes
IR1 RU1 2.696(5) . . yes
IR1 C1 1.84(4) . . yes
IR1 C2 1.87(7) . . yes
IR2 IR3 2.750(3) . . yes
IR2 IR5 2.766(3) . . yes
IR2 IR6 2.773(2) . . yes
IR2 RU2 2.680(4) . . yes
IR2 C3 1.88(5) . . yes
IR2 C4 1.89(7) . . yes
IR3 IR4 2.763(3) . . yes
IR3 IR6 2.762(2) . . yes
IR3 RU3 2.702(4) . . yes
IR3 C5 1.87(7) . . yes
IR3 C6 1.75(4) . . yes
IR4 IR5 2.730(3) . . yes
IR4 IR6 2.718(3) . . yes
IR4 RU1 2.755(6) . . yes
IR4 RU3 2.747(6) . . yes
IR4 C7 1.97(5) . . yes
IR4 C8 1.65(8) . . yes
IR5 IR6 2.724(4) . . yes
IR5 RU1 2.755(5) . . yes
IR5 RU2 2.771(5) . . yes
IR5 C9 1.86(6) . . yes
IR5 C10 1.62(8) . . yes
IR6 RU2 2.762(4) . . yes
IR6 RU3 2.759(4) . . yes
IR6 C11 1.88(10) . . yes
IR6 C12 1.80(8) . . yes
RU1 C13 1.96(7) . . yes
RU1 C14 1.89(4) . . yes
RU1 C15 1.97(10) . . yes
RU2 C16 1.93(6) . . yes
RU2 C17 1.64(7) . . yes
RU2 C18 1.86(7) . . yes
RU3 C19 1.9(1) . . yes
RU3 C20 1.83(4) . . yes
RU3 C21 1.85(5) . . yes
P1 C22 1.72(5) . . yes
P1 C28 1.86(3) . . yes
P1 C34 1.89(7) . . yes
P2 C40 1.80(4) . . yes
P2 C46 1.77(3) . . yes
P2 C52 1.78(3) . . yes
P2 C58 1.83(4) . . yes
O1 C1 1.19(5) . . yes
O2 C2 1.15(8) . . yes
O3 C3 1.14(6) . . yes
O4 C4 1.15(9) . . yes
O5 C5 1.14(10) . . yes
O6 C6 1.18(5) . . yes
O7 C7 1.09(6) . . yes
O8 C8 1.39(9) . . yes
O9 C9 1.15(7) . . yes
O10 C10 1.35(8) . . yes
O11 C11 1.2(1) . . yes
O12 C12 1.20(9) . . yes
O13 C13 1.11(8) . . yes
O14 C14 1.12(6) . . yes
O15 C15 1.1(1) . . yes
O16 C16 1.09(8) . . yes
O17 C17 1.40(9) . . yes
O18 C18 1.22(9) . . yes
O19 C19 1.1(1) . . yes
O20 C20 1.16(5) . . yes
O21 C21 1.21(6) . . yes
C22 C23 1.50(8) . . yes
C22 C27 1.4(1) . . yes
C23 C24 1.3(1) . . yes
C24 C25 1.5(2) . . yes
C25 C26 1.31(10) . . yes
C26 C27 1.4(1) . . yes
C28 C29 1.40(7) . . yes
C28 C33 1.49(6) . . yes
C29 C30 1.39(7) . . yes
C30 C31 1.4(1) . . yes
C31 C32 1.39(9) . . yes
C32 C33 1.42(6) . . yes
C34 C35 1.38(7) . . yes
C34 C39 1.40(7) . . yes
C35 C36 1.4(1) . . yes
C36 C37 1.4(1) . . yes
C37 C38 1.4(1) . . yes
C38 C39 1.4(1) . . yes
C40 C41 1.39(3) . . yes
C40 C45 1.39(5) . . yes
C41 C42 1.39(6) . . yes
C42 C43 1.39(5) . . yes
C43 C44 1.39(4) . . yes
C44 C45 1.39(6) . . yes
C46 C47 1.39(4) . . yes
C46 C51 1.39(4) . . yes
C47 C48 1.39(4) . . yes
C48 C49 1.39(4) . . yes
C49 C50 1.39(4) . . yes
C50 C51 1.39(4) . . yes
C52 C53 1.39(6) . . yes
C52 C57 1.39(6) . . yes
C53 C54 1.39(4) . . yes
C54 C55 1.39(6) . . yes
C55 C56 1.39(6) . . yes
C56 C57 1.39(4) . . yes
C58 C59 1.39(5) . . yes
C58 C63 1.39(4) . . yes
C59 C60 1.39(6) . . yes
C60 C61 1.39(4) . . yes
C61 C62 1.39(5) . . yes
C62 C63 1.39(6) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
AU IR1 2.826(3) . . ?
AU IR2 2.812(2) . . ?
AU IR3 2.857(2) . . ?
IR1 IR2 2.771(3) . . ?
IR1 IR3 2.773(4) . . ?
IR1 IR4 2.753(2) . . ?
IR1 IR5 2.767(2) . . ?
IR1 RU1 2.696(5) . . ?
IR2 IR3 2.750(3) . . ?
IR2 IR5 2.766(3) . . ?
IR2 IR6 2.773(2) . . ?
IR2 RU2 2.680(4) . . ?
IR3 IR4 2.763(3) . . ?
IR3 IR6 2.762(2) . . ?
IR3 RU3 2.702(4) . . ?
IR4 IR5 2.730(3) . . ?
IR4 IR6 2.718(3) . . ?
IR4 RU1 2.755(6) . . ?
IR4 RU3 2.747(6) . . ?
IR5 IR6 2.724(4) . . ?
IR5 RU1 2.755(5) . . ?
IR5 RU2 2.771(5) . . ?
IR6 RU2 2.762(4) . . ?
IR6 RU3 2.759(4) . . ?
O2 C25 3.26(7) . 2_677 ?
O2 C29 3.32(9) . 2_677 ?
O2 C24 3.49(7) . 2_677 ?
O2 C26 3.58(6) . 2_677 ?
O3 C63 3.18(5) . 2_666 ?
O3 C62 3.33(6) . 2_666 ?
O3 C25 3.42(9) . 2_677 ?
O3 C41 3.58(5) . 2_666 ?
O4 C62 3.58(5) . 2_666 ?
O5 C51 3.31(7) . 1_565 ?
O6 C49 3.29(4) . 2_767 ?
O6 C48 3.35(5) . 2_767 ?
O6 C37 3.38(9) . 2_777 ?
O7 O8 3.38(5) . 2_767 ?
O7 C7 3.38(7) . 2_767 ?
O7 O7 3.41(9) . 2_767 ?
O7 C14 3.41(5) . 2_767 ?
O7 O14 3.44(5) . 2_767 ?
O7 C8 3.49(8) . 2_767 ?
O7 C13 3.51(6) . 2_767 ?
O8 C55 3.51(4) . 2_756 ?
O8 O13 3.60(6) . 2_767 ?
O10 C42 3.39(4) . . ?
O10 C43 3.50(5) . . ?
O10 C41 3.55(5) . . ?
O11 C56 3.18(8) . 1_565 ?
O11 C57 3.56(8) . 1_565 ?
O11 O20 3.59(6) . 2_766 ?
O12 C44 3.37(6) . . ?
O12 C43 3.41(6) . . ?
O12 O19 3.58(8) . 2_766 ?
O13 O21 3.31(7) . 2_767 ?
O13 C21 3.33(8) . 2_767 ?
O13 O20 3.44(7) . 2_767 ?
O13 C20 3.46(7) . 2_767 ?
O13 C7 3.56(6) . 2_767 ?
O14 O21 3.30(6) . 2_767 ?
O16 C41 3.39(6) . 2_666 ?
O17 C43 2.92(6) . . ?
O17 C42 3.12(7) . . ?
O18 C32 3.51(9) . 2_676 ?
O18 C61 3.58(5) . 2_666 ?
O19 C43 3.49(9) . 2_766 ?
O20 C56 3.48(5) . 2_756 ?
O20 C55 3.55(6) . 2_756 ?
O21 C37 3.29(8) . 2_777 ?
O21 C36 3.46(8) . 2_777 ?
O21 C13 3.47(8) . 2_767 ?
O21 C14 3.52(7) . 2_767 ?
C3 C62 3.54(5) . 2_666 ?
C24 C42 3.58(7) . 1_566 ?
C31 C55 3.58(7) . 2_666 ?
C48 C54 3.47(6) . 2_756 ?
